nmr

Many measurement modalities arise from well-understood physical processes and result in information-rich but difficult-to-interpret data. Much of this data still requires laborious human interpretation. This is the case in nuclear magnetic resonance …

Accurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of both 1H and 13C …